Table 2.

Evolution of energies and volume

Energetic quantity	Method	Mean	Standard deviation
Potential energy (kJ/mole)	RF	−189.58	1.50
	P3M	−196.32	1.71
Electrostatic energy (kJ/mole)	RF	−218.54	1.44
	P3M	−225.26	1.66
Volume (A3)	RF	138.06	0.35
	P3M	136.52	0.34

Mean and standard deviation values for the total potential energy, electrostatic energy, and volume for the RF and P3M simulations.